CID 68386

4-nitrophenylacetonitrile

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

C1=CC(=CC=C1CC#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

InChIKey

PXNJGLAVKOXITN-UHFFFAOYSA-N

Compound name

2-(4-nitrophenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 1169
Patents: 162.04292 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	163.05020	137.1
[M+Na]+	185.03214	146.6
[M-H]-	161.03564	140.4
[M+NH4]+	180.07674	154.9
[M+K]+	201.00608	140.6
[M+H-H2O]+	145.04018	129.0
[M+HCOO]-	207.04112	159.1
[M+CH3COO]-	221.05677	185.3
[M+Na-2H]-	183.01759	144.5
[M]+	162.04237	130.9
[M]-	162.04347	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe